Priroda 17 (2018.12.20) copyright (c) Dimitri N. Laikov date: Wed Jan 2 16:07:53 2019 parallel on 8 processors node 0: 'laikov02' node 1: 'laikov02' node 2: 'laikov02' node 3: 'laikov02' node 4: 'laikov02' node 5: 'laikov02' node 6: 'laikov02' node 7: 'laikov02' Memory: 128m + 1024m (128m + 1m) molecule input: '' 21 atoms, 756 electrons symmetry: Oh (48) unique atoms: 4 <$molecule < cartesian < 50 0.00000000 0.00000000 0.00000000 < 50 1.87149614 1.87149614 -1.87149614 < 50 -1.87149614 1.87149614 -1.87149614 < 50 1.87149614 -1.87149614 -1.87149614 < 50 -1.87149614 -1.87149614 -1.87149614 < 50 1.87149614 1.87149614 1.87149614 < 50 -1.87149614 1.87149614 1.87149614 < 50 1.87149614 -1.87149614 1.87149614 < 50 -1.87149614 -1.87149614 1.87149614 < 50 3.38804804 0.00000000 0.00000000 < 50 -3.38804804 0.00000000 0.00000000 < 50 0.00000000 3.38804804 0.00000000 < 50 0.00000000 -3.38804804 0.00000000 < 50 0.00000000 0.00000000 -3.38804804 < 50 0.00000000 0.00000000 3.38804804 < 1 5.15903011 0.00000000 0.00000000 < 1 -5.15903011 0.00000000 0.00000000 < 1 0.00000000 5.15903011 0.00000000 < 1 0.00000000 -5.15903011 0.00000000 < 1 0.00000000 0.00000000 -5.15903011 < 1 0.00000000 0.00000000 5.15903011 <$end Atomic Coordinates: 50 0.00000000 0.00000000 0.00000000 50 1.87149614 1.87149614 -1.87149614 50 -1.87149614 1.87149614 -1.87149614 50 1.87149614 -1.87149614 -1.87149614 50 -1.87149614 -1.87149614 -1.87149614 50 1.87149614 1.87149614 1.87149614 50 -1.87149614 1.87149614 1.87149614 50 1.87149614 -1.87149614 1.87149614 50 -1.87149614 -1.87149614 1.87149614 50 3.38804804 0.00000000 0.00000000 50 -3.38804804 0.00000000 0.00000000 50 0.00000000 3.38804804 0.00000000 50 0.00000000 -3.38804804 0.00000000 50 0.00000000 0.00000000 -3.38804804 50 0.00000000 0.00000000 3.38804804 1 5.15903011 0.00000000 0.00000000 1 -5.15903011 0.00000000 0.00000000 1 0.00000000 5.15903011 0.00000000 1 0.00000000 -5.15903011 0.00000000 1 0.00000000 0.00000000 -5.15903011 1 0.00000000 0.00000000 5.15903011 # formula: H6Sn15 internuclear distances: Sn1 | Sn2 : 3.24153 Sn3 : 3.24153 Sn4 : 3.24153 Sn5 : 3.24153 | Sn6 : 3.24153 Sn7 : 3.24153 Sn8 : 3.24153 Sn9 : 3.24153 | Sn10 : 3.38805 Sn11 : 3.38805 Sn12 : 3.38805 Sn13 : 3.38805 | Sn14 : 3.38805 Sn15 : 3.38805 Sn2 | Sn1 : 3.24153 Sn3 : 3.74299 Sn4 : 3.74299 Sn6 : 3.74299 | Sn10 : 3.05040 Sn12 : 3.05040 Sn14 : 3.05040 Sn3 | Sn1 : 3.24153 Sn2 : 3.74299 Sn5 : 3.74299 Sn7 : 3.74299 | Sn11 : 3.05040 Sn12 : 3.05040 Sn14 : 3.05040 Sn4 | Sn1 : 3.24153 Sn2 : 3.74299 Sn5 : 3.74299 Sn8 : 3.74299 | Sn10 : 3.05040 Sn13 : 3.05040 Sn14 : 3.05040 Sn5 | Sn1 : 3.24153 Sn3 : 3.74299 Sn4 : 3.74299 Sn9 : 3.74299 | Sn11 : 3.05040 Sn13 : 3.05040 Sn14 : 3.05040 Sn6 | Sn1 : 3.24153 Sn2 : 3.74299 Sn7 : 3.74299 Sn8 : 3.74299 | Sn10 : 3.05040 Sn12 : 3.05040 Sn15 : 3.05040 Sn7 | Sn1 : 3.24153 Sn3 : 3.74299 Sn6 : 3.74299 Sn9 : 3.74299 | Sn11 : 3.05040 Sn12 : 3.05040 Sn15 : 3.05040 Sn8 | Sn1 : 3.24153 Sn4 : 3.74299 Sn6 : 3.74299 Sn9 : 3.74299 | Sn10 : 3.05040 Sn13 : 3.05040 Sn15 : 3.05040 Sn9 | Sn1 : 3.24153 Sn5 : 3.74299 Sn7 : 3.74299 Sn8 : 3.74299 | Sn11 : 3.05040 Sn13 : 3.05040 Sn15 : 3.05040 Sn10 | Sn1 : 3.38805 Sn2 : 3.05040 Sn4 : 3.05040 Sn6 : 3.05040 | Sn8 : 3.05040 H1 : 1.77098 Sn11 | Sn1 : 3.38805 Sn3 : 3.05040 Sn5 : 3.05040 Sn7 : 3.05040 | Sn9 : 3.05040 H2 : 1.77098 Sn12 | Sn1 : 3.38805 Sn2 : 3.05040 Sn3 : 3.05040 Sn6 : 3.05040 | Sn7 : 3.05040 H3 : 1.77098 Sn13 | Sn1 : 3.38805 Sn4 : 3.05040 Sn5 : 3.05040 Sn8 : 3.05040 | Sn9 : 3.05040 H4 : 1.77098 Sn14 | Sn1 : 3.38805 Sn2 : 3.05040 Sn3 : 3.05040 Sn4 : 3.05040 | Sn5 : 3.05040 H5 : 1.77098 Sn15 | Sn1 : 3.38805 Sn6 : 3.05040 Sn7 : 3.05040 Sn8 : 3.05040 | Sn9 : 3.05040 H6 : 1.77098 H1 | Sn10 : 1.77098 H2 | Sn11 : 1.77098 H3 | Sn12 : 1.77098 H4 | Sn13 : 1.77098 H5 | Sn14 : 1.77098 H6 | Sn15 : 1.77098 largest = 10.31806 atom 50 core = 4, 3, 2 at.d.=0 Basis set input: '/home/dima/work/program/basis/b4sn.in' 1 50 Sn : 36/145 : {6,5,3}/{23,19,13} 2 50 Sn : 36/145 : {6,5,3}/{23,19,13} 3 50 Sn : 36/145 : {6,5,3}/{23,19,13} 4 50 Sn : 36/145 : {6,5,3}/{23,19,13} 5 50 Sn : 36/145 : {6,5,3}/{23,19,13} 6 50 Sn : 36/145 : {6,5,3}/{23,19,13} 7 50 Sn : 36/145 : {6,5,3}/{23,19,13} 8 50 Sn : 36/145 : {6,5,3}/{23,19,13} 9 50 Sn : 36/145 : {6,5,3}/{23,19,13} 10 50 Sn : 36/145 : {6,5,3}/{23,19,13} 11 50 Sn : 36/145 : {6,5,3}/{23,19,13} 12 50 Sn : 36/145 : {6,5,3}/{23,19,13} 13 50 Sn : 36/145 : {6,5,3}/{23,19,13} 14 50 Sn : 36/145 : {6,5,3}/{23,19,13} 15 50 Sn : 36/145 : {6,5,3}/{23,19,13} 16 1 H : 5/12 : {2,1}/{6,2} 17 1 H : 5/12 : {2,1}/{6,2} 18 1 H : 5/12 : {2,1}/{6,2} 19 1 H : 5/12 : {2,1}/{6,2} 20 1 H : 5/12 : {2,1}/{6,2} 21 1 H : 5/12 : {2,1}/{6,2} Finite nucleus model (2): atomic number 50: a = 1.906772e+08, c = 2.364249e+13 atomic number 1: a = 2.124824e+09, c = 1.758975e+13 Basis set input: '/home/dima/work/program/basis/b4sn.in' 1 50 Sn : 151/237 : {10,9,9,6,3}/{13,12,11,10,7} 2 50 Sn : 151/237 : {10,9,9,6,3}/{13,12,11,10,7} 3 50 Sn : 151/237 : {10,9,9,6,3}/{13,12,11,10,7} 4 50 Sn : 151/237 : {10,9,9,6,3}/{13,12,11,10,7} 5 50 Sn : 151/237 : {10,9,9,6,3}/{13,12,11,10,7} 6 50 Sn : 151/237 : {10,9,9,6,3}/{13,12,11,10,7} 7 50 Sn : 151/237 : {10,9,9,6,3}/{13,12,11,10,7} 8 50 Sn : 151/237 : {10,9,9,6,3}/{13,12,11,10,7} 9 50 Sn : 151/237 : {10,9,9,6,3}/{13,12,11,10,7} 10 50 Sn : 151/237 : {10,9,9,6,3}/{13,12,11,10,7} 11 50 Sn : 151/237 : {10,9,9,6,3}/{13,12,11,10,7} 12 50 Sn : 151/237 : {10,9,9,6,3}/{13,12,11,10,7} 13 50 Sn : 151/237 : {10,9,9,6,3}/{13,12,11,10,7} 14 50 Sn : 151/237 : {10,9,9,6,3}/{13,12,11,10,7} 15 50 Sn : 151/237 : {10,9,9,6,3}/{13,12,11,10,7} 16 1 H : 5/6 : {2,1}/{3,1} 17 1 H : 5/6 : {2,1}/{3,1} 18 1 H : 5/6 : {2,1}/{3,1} 19 1 H : 5/6 : {2,1}/{3,1} 20 1 H : 5/6 : {2,1}/{3,1} 21 1 H : 5/6 : {2,1}/{3,1} +--------------------------------------- | Number of atoms 21 | Charge of molecule 0 | Spin multiplicity 1 | Number of alpha electrons 378 | Number of beta electrons 378 | Number of core electrons 345 | Theoretical Method DFT | Approximation to E(xc) PBE | Dimension of wavefunction basis 570 | Dimension of auxiliary basis 2295 | Hamiltonian: scalar-relativistic | Speed of Light = 137.0359991730 +--------------------------------------- scf options: conv=1.0e-06, 1.0e-03; iter=16,16 xmax=0.50000 cut-off for S,T,V integrals: 1.0e-10 (1.0e-06) grid: accuracy=1.0e-08,1.0e-05, cut=1.0e-10,1.0e-07, t=0 Geometry optimization options: Coordinates: internal Tolerance on gradient = 0.00001000 Tolerance on displacement = 0.00100000 Trust radius = 0.20000000 (max), 0.01250000 (min) Maximum number of steps = 50 Updated hessian used Geometry Optimization Step 0: 63 cartesian, 4786 internal coordinates 57 independent variables time: Geometry Optimization : 0.3 [ 0.1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ] 64.3% 0.1 Initial Guess time: atomic calculations : 0.4 [ 0.4 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ] 12.5% 0.4 time: Orthogonalize : 0.2 [ 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ] 98.3% 0.0 time: Initial Guess : 6.8 [ 0.9 0.8 0.9 0.9 0.9 0.9 0.9 0.8 ] 99.6% 0.9 Scalar Relativistic Density Functional Calculation: time: One-Electron Integrals : 2.9 [ 1.2 0.2 0.2 0.2 0.3 0.3 0.3 0.1 ] 29.5% 1.2 time: Inversion of V-Matrix : 2.0 [ 2.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ] 12.5% 2.0 time: Orthogonalize : 0.2 [ 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ] 98.9% 0.0 it. energy energy change gradient time Grid: 74712 points 0 -92672.7199534293 0.0000000000 0.13548992 44.6 1 0.04104671 4.3 2 0.01099877 8.7 1 -92673.6588471291 -0.9388936998 0.04592300 68.1 1 0.02893304 4.4 2 0.00649609 8.7 3 0.00373591 13.1 4 0.00200930 17.4 2 -92673.8348035804 -0.1759564513 0.00325818 100.4 1 0.00225470 4.3 2 0.00079228 8.7 3 0.00038532 13.0 4 0.00015941 17.4 5 0.00007470 21.8 6 0.00002981 26.2 7 0.00001846 35.4 8 0.00000944 47.6 Grid: 275844 points 3 -92673.8397445679 -0.0049409875 0.00122029 215.0 1 0.00027318 4.4 2 0.00017298 8.8 3 0.00010861 13.1 4 0.00004049 17.5 5 0.00001743 21.9 6 0.00001066 26.3 7 0.00000596 30.7 8 0.00000330 35.1 9 0.00000100 39.5 4 -92673.8399529689 -0.0002084010 0.00000189 287.3 1 0.00000137 12.1 2 0.00000052 24.3 3 0.00000029 36.4 5 -92673.8399529688 0.0000000001 0.00000030 352.0 converged! time: Coulomb-type Integrals : 162.8 [ 22.7 20.2 20.1 20.5 21.1 20.9 21.4 15.9 ] 89.7% 22.7 time: Grid Construction : 42.6 [ 5.3 5.3 5.3 5.3 5.3 5.3 5.3 5.3 ] 100.0% 5.3 time: Numerical Integration : 61.9 [ 7.7 7.7 7.7 7.7 7.7 7.7 7.7 7.7 ] 100.0% 7.7 time: Diagonalization : 10.8 [ 1.6 1.3 1.3 1.3 1.3 1.3 1.3 1.3 ] 85.9% 1.6 time: Matrix Multiply : 15.9 [ 2.8 1.9 1.9 1.9 1.9 1.9 1.9 1.9 ] 70.8% 2.8 time: SCF Equations : 354.0 [ 45.8 44.0 44.0 44.0 44.0 44.0 44.0 44.0 ] 96.7% 45.7 6 F, 26 F1 E = -92673.8399529688 T = 0.00000000 V = 0.00000000 J = 71017.00126789 Ex = -2440.81095021 Ec = -40.47547500 dipole = 0.000017 au ( 0.000043 D) One-Electron Energies (alpha) occupied: 371 -0.197928 372 -0.197928 373 -0.191175 374 -0.191175 375 -0.191175 376 -0.189196 377 -0.189194 378 -0.189193 virtual: 379 -0.122370 380 -0.122369 381 -0.122369 382 -0.106795 383 -0.106794 384 -0.101029 385 -0.101029 386 -0.101029 time: One-Electron Gradient : 11.5 [ 3.0 1.2 1.3 1.3 1.4 1.4 1.4 0.5 ] 47.4% 3.0 time: Coulomb-type Gradient : 50.3 [ 7.4 6.1 6.8 6.8 7.4 6.9 7.1 1.8 ] 85.3% 7.4 time: Ex. - Corr. Gradient : 28.3 [ 3.6 3.6 3.6 3.6 3.6 3.5 3.4 3.4 ] 98.0% 3.6 eng>$Energy eng> E=-9.2673839952969e+04 eng> D= 4.13566687e-06 8.04565335e-06 -1.43250834e-05 eng> G=-1.76824351e-08 7.99553677e-09 -3.50437161e-08 eng> -7.70201731e-06 -7.69153082e-06 5.71859618e-06 eng> 7.70693602e-06 -7.69991360e-06 5.72863364e-06 eng> -7.69190141e-06 7.70087593e-06 5.73546940e-06 eng> 7.68635584e-06 7.70289614e-06 5.73789742e-06 eng> -7.68919417e-06 -7.67350717e-06 -5.72796277e-06 eng> 7.70832834e-06 -7.66710598e-06 -5.73378611e-06 eng> -7.68112774e-06 7.68304022e-06 -5.72985962e-06 eng> 7.67609791e-06 7.67522008e-06 -5.73890917e-06 eng> -6.10235015e-06 -2.49345354e-09 -6.14599791e-08 eng> 6.05793435e-06 3.54612051e-09 3.74924584e-08 eng> 5.65518781e-10 -6.10914850e-06 1.84140668e-08 eng> 7.32292379e-09 6.05748620e-06 5.86722794e-09 eng> 6.14277814e-08 1.98451146e-08 6.18443516e-06 eng> -3.32436285e-08 2.52389937e-08 -6.16651452e-06 eng> 9.41004297e-07 6.31610197e-09 2.47184673e-08 eng> -9.25282423e-07 -5.87119893e-09 -1.26608583e-08 eng> 4.60490601e-09 9.33368272e-07 -4.24352621e-09 eng> -2.10583315e-09 -9.36177643e-07 1.49754339e-09 eng> -2.02502818e-08 -1.09386629e-08 -5.69185921e-07 eng> 1.45773664e-08 -1.91415799e-08 5.86605740e-07 eng>$end G(max) = 0.00001231 |G| = 0.00003791 Geometry Optimization Step 1: Energy: -92673.83995297 63 cartesian, 4786 internal coordinates 57 independent variables include g max. gradient = 0.0000036 (internal), 0.0000077 (cartesian) max. displacement = 0.0001243 (internal), 0.0000641 (cartesian) iter 0: rmax = 0.0001243382, xmax = 0.0000641082 iter 1: rmax = 0.0000000272, xmax = 0.0000000023 iter 2: rmax = 0.0000000282, xmax = 0.0000000022 iter 3: rmax = 0.0000000272, xmax = 0.0000000011 iter 4: rmax = 0.0000000272, xmax = 0.0000000007 iter 5: rmax = 0.0000000288, xmax = 0.0000000008 iter 6: rmax = 0.0000000272, xmax = 0.0000000009 iter 7: rmax = 0.0000000361, xmax = 0.0000000014 iter 8: rmax = 0.0000000274, xmax = 0.0000000006 iter 9: rmax = 0.0000000272, xmax = 0.0000000012 iter 10: rmax = 0.0000000257, xmax = 0.0000000010 iter 11: rmax = 0.0000000282, xmax = 0.0000000006 iter 12: rmax = 0.0000000274, xmax = 0.0000000027 iter 13: rmax = 0.0000000257, xmax = 0.0000000017 iter 14: rmax = 0.0000000272, xmax = 0.0000000008 iter 15: rmax = 0.0000000228, xmax = 0.0000000005 iter 16: rmax = 0.0000000272, xmax = 0.0000000007 iter 17: rmax = 0.0000000282, xmax = 0.0000000010 iter 18: rmax = 0.0000000274, xmax = 0.0000000006 iter 19: rmax = 0.0000000274, xmax = 0.0000000010 iter 20: rmax = 0.0000000272, xmax = 0.0000000007 iter 21: rmax = 0.0000000262, xmax = 0.0000000011 iter 22: rmax = 0.0000000272, xmax = 0.0000000006 iter 23: rmax = 0.0000000361, xmax = 0.0000000023 iter 24: rmax = 0.0000000288, xmax = 0.0000000022 iter 25: rmax = 0.0000000361, xmax = 0.0000000024 iter 26: rmax = 0.0000000274, xmax = 0.0000000008 iter 27: rmax = 0.0000000262, xmax = 0.0000000016 iter 28: rmax = 0.0000000274, xmax = 0.0000000009 iter 29: rmax = 0.0000000274, xmax = 0.0000000008 iter 30: rmax = 0.0000000275, xmax = 0.0000000007 iter 31: rmax = 0.0000000257, xmax = 0.0000000009 iter 32: rmax = 0.0000000274, xmax = 0.0000000009 iter 33: rmax = 0.0000000282, xmax = 0.0000000008 iter 34: rmax = 0.0000000274, xmax = 0.0000000006 iter 35: rmax = 0.0000000228, xmax = 0.0000000012 iter 36: rmax = 0.0000000361, xmax = 0.0000000025 iter 37: rmax = 0.0000000361, xmax = 0.0000000010 iter 38: rmax = 0.0000000272, xmax = 0.0000000024 iter 39: rmax = 0.0000000274, xmax = 0.0000000011 iter 40: rmax = 0.0000000226, xmax = 0.0000000009 iter 41: rmax = 0.0000000274, xmax = 0.0000000019 iter 42: rmax = 0.0000000274, xmax = 0.0000000006 iter 43: rmax = 0.0000000274, xmax = 0.0000000008 iter 44: rmax = 0.0000000274, xmax = 0.0000000009 iter 45: rmax = 0.0000000274, xmax = 0.0000000008 iter 46: rmax = 0.0000000274, xmax = 0.0000000007 iter 47: rmax = 0.0000000272, xmax = 0.0000000008 iter 48: rmax = 0.0000000272, xmax = 0.0000000011 iter 49: rmax = 0.0000000257, xmax = 0.0000000012 iter 50: rmax = 0.0000000272, xmax = 0.0000000015 iter 51: rmax = 0.0000000361, xmax = 0.0000000007 iter 52: rmax = 0.0000000274, xmax = 0.0000000012 iter 53: rmax = 0.0000000274, xmax = 0.0000000019 iter 54: rmax = 0.0000000305, xmax = 0.0000000020 iter 55: rmax = 0.0000000274, xmax = 0.0000000019 iter 56: rmax = 0.0000000253, xmax = 0.0000000029 iter 57: rmax = 0.0000000274, xmax = 0.0000000019 iter 58: rmax = 0.0000000272, xmax = 0.0000000018 iter 59: rmax = 0.0000000274, xmax = 0.0000000009 iter 60: rmax = 0.0000000275, xmax = 0.0000000007 iter 61: rmax = 0.0000000274, xmax = 0.0000000007 iter 62: rmax = 0.0000000272, xmax = 0.0000000010 iter 63: rmax = 0.0000000288, xmax = 0.0000000017 max. displacement = 0.0001243 (internal), 0.0000641 (cartesian) OPTIMIZATION CONVERGED in 0 steps! MOL>$molecule MOL> cartesian MOL> 50 0.00000000 0.00000000 0.00000000 MOL> 50 1.87149614 1.87149614 -1.87149614 MOL> 50 -1.87149614 1.87149614 -1.87149614 MOL> 50 1.87149614 -1.87149614 -1.87149614 MOL> 50 -1.87149614 -1.87149614 -1.87149614 MOL> 50 1.87149614 1.87149614 1.87149614 MOL> 50 -1.87149614 1.87149614 1.87149614 MOL> 50 1.87149614 -1.87149614 1.87149614 MOL> 50 -1.87149614 -1.87149614 1.87149614 MOL> 50 3.38804804 0.00000000 0.00000000 MOL> 50 -3.38804804 0.00000000 0.00000000 MOL> 50 0.00000000 3.38804804 0.00000000 MOL> 50 0.00000000 -3.38804804 0.00000000 MOL> 50 0.00000000 0.00000000 -3.38804804 MOL> 50 0.00000000 0.00000000 3.38804804 MOL> 1 5.15903011 0.00000000 0.00000000 MOL> 1 -5.15903011 0.00000000 0.00000000 MOL> 1 0.00000000 5.15903011 0.00000000 MOL> 1 0.00000000 -5.15903011 0.00000000 MOL> 1 0.00000000 0.00000000 -5.15903011 MOL> 1 0.00000000 0.00000000 5.15903011 MOL>$end MOL> Energy = -92673.8399529688 Atomic Coordinates: 50 0.00000000 0.00000000 0.00000000 50 1.87149614 1.87149614 -1.87149614 50 -1.87149614 1.87149614 -1.87149614 50 1.87149614 -1.87149614 -1.87149614 50 -1.87149614 -1.87149614 -1.87149614 50 1.87149614 1.87149614 1.87149614 50 -1.87149614 1.87149614 1.87149614 50 1.87149614 -1.87149614 1.87149614 50 -1.87149614 -1.87149614 1.87149614 50 3.38804804 0.00000000 0.00000000 50 -3.38804804 0.00000000 0.00000000 50 0.00000000 3.38804804 0.00000000 50 0.00000000 -3.38804804 0.00000000 50 0.00000000 0.00000000 -3.38804804 50 0.00000000 0.00000000 3.38804804 1 5.15903011 0.00000000 0.00000000 1 -5.15903011 0.00000000 0.00000000 1 0.00000000 5.15903011 0.00000000 1 0.00000000 -5.15903011 0.00000000 1 0.00000000 0.00000000 -5.15903011 1 0.00000000 0.00000000 5.15903011 # time: Geometry Optimization : 5.3 [ 2.0 0.5 0.5 0.5 0.5 0.5 0.5 0.5 ] 33.4% 2.0 ============================================================ Memory used = 24753 KB Memory used = 9891 KB Memory used = 9891 KB Memory used = 9891 KB Memory used = 9891 KB Memory used = 9891 KB Memory used = 9891 KB Memory used = 9891 KB Disk used = 232299 KB, 219573 KB written, 2075459 KB read Disk used = 0 KB, 0 KB written, 2075459 KB read Disk used = 0 KB, 0 KB written, 2075459 KB read Disk used = 0 KB, 0 KB written, 2075459 KB read Disk used = 0 KB, 0 KB written, 2075459 KB read Disk used = 0 KB, 0 KB written, 2075459 KB read Disk used = 0 KB, 0 KB written, 2075459 KB read Disk used = 0 KB, 0 KB written, 2075459 KB read Message passing statistics: node sent KB # msg time received time 0 675198 5644 3.4 262027 9470 9.3 1 212127 8873 3.0 227612 3202 7.3 2 212793 8873 3.7 228289 3202 6.7 3 213464 8873 1.9 228978 3202 6.3 4 214139 8873 2.2 229673 3202 5.5 5 214073 8840 2.1 229605 3168 5.5 6 214741 8840 1.9 230293 3168 5.1 7 210632 8840 7.8 226064 3168 5.1 CPU time = 63.13 sec = 1.05 min = 0.02 hr = 100.08% CPU time = 63.11 sec = 1.05 min = 0.02 hr = 100.03% CPU time = 63.12 sec = 1.05 min = 0.02 hr = 100.06% CPU time = 63.13 sec = 1.05 min = 0.02 hr = 100.07% CPU time = 63.12 sec = 1.05 min = 0.02 hr = 100.06% CPU time = 63.12 sec = 1.05 min = 0.02 hr = 100.06% CPU time = 63.12 sec = 1.05 min = 0.02 hr = 100.06% CPU time = 63.11 sec = 1.05 min = 0.02 hr = 100.03% REAL time = 63.09 sec = 1.05 min = 0.02 hr ratio = 800.44% date: Wed Jan 2 16:08:56 2019 time: Geometry Optimization : 5.3 [ 2.0 0.5 0.5 0.5 0.5 0.5 0.5 0.5 ] 33.4% 2.0 time: Initial Guess : 6.8 [ 0.9 0.8 0.9 0.9 0.9 0.9 0.9 0.8 ] 99.6% 0.9 time: atomic calculations : 0.4 [ 0.4 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ] 12.5% 0.4 time: One-Electron Integrals : 4.8 [ 3.1 0.2 0.2 0.2 0.3 0.3 0.3 0.1 ] 19.2% 3.1 time: Diagonalize : 1.8 [ 1.8 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ] 12.5% 1.8 time: Matrix Multiply : 16.2 [ 2.9 1.9 1.9 1.9 1.9 1.9 1.9 1.9 ] 71.1% 2.8 time: Orthogonalize : 0.5 [ 0.1 0.1 0.1 0.1 0.1 0.1 0.1 0.1 ] 96.7% 0.1 time: SCF Equations : 354.0 [ 45.8 44.0 44.0 44.0 44.0 44.0 44.0 44.0 ] 96.7% 45.7 time: Inversion of V-Matrix : 2.0 [ 2.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ] 12.5% 2.0 time: Coulomb-type Integrals : 162.8 [ 22.7 20.2 20.1 20.5 21.1 20.9 21.4 15.9 ] 89.7% 22.7 time: Grid Construction : 42.6 [ 5.3 5.3 5.3 5.3 5.3 5.3 5.3 5.3 ] 100.0% 5.3 time: Numerical Integration : 61.9 [ 7.7 7.7 7.7 7.7 7.7 7.7 7.7 7.7 ] 100.0% 7.7 time: Diagonalization : 10.8 [ 1.6 1.3 1.3 1.3 1.3 1.3 1.3 1.3 ] 85.9% 1.6 time: Plane Rotations : 0.0 [ 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ] 0.0% 0.0 time: Lagrangian : 0.0 [ 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ] 0.0% 0.0 time: scf equations : 149.7 [ 18.7 18.7 18.7 18.7 18.7 18.7 18.7 18.7 ] 100.0% 18.7 time: Ex. - Corr. Response : 45.5 [ 5.7 5.7 5.7 5.7 5.7 5.7 5.7 5.7 ] 100.0% 5.7 time: rotate : 0.8 [ 0.1 0.1 0.1 0.1 0.1 0.1 0.1 0.1 ] 96.8% 0.1 time: One-Electron Gradient : 11.5 [ 3.0 1.2 1.3 1.3 1.4 1.4 1.4 0.5 ] 47.4% 3.0 time: Coulomb-type Gradient : 50.3 [ 7.4 6.1 6.8 6.8 7.4 6.9 7.1 1.8 ] 85.3% 7.4 time: Ex. - Corr. Gradient : 28.3 [ 3.6 3.6 3.6 3.6 3.6 3.5 3.4 3.4 ] 98.0% 3.6